From 108545342d3c75241c5dda08972ffa159d736245 Mon Sep 17 00:00:00 2001
From: VladimirIvanov-ui <81307472+VladimirIvanov-ui@users.noreply.github.com>
Date: Wed, 24 Mar 2021 13:54:53 +0000
Subject: [PATCH 1/6] Add files via upload

---
 task_1_predictions.csv | 3363 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 3363 insertions(+)
 create mode 100644 task_1_predictions.csv

diff --git a/task_1_predictions.csv b/task_1_predictions.csv
new file mode 100644
index 0000000..cce999e
--- /dev/null
+++ b/task_1_predictions.csv
@@ -0,0 +1,3363 @@
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From e0f3ec36d11bb2f4802f0faa74da3ee9a2ad2572 Mon Sep 17 00:00:00 2001
From: VladimirIvanov-ui <81307472+VladimirIvanov-ui@users.noreply.github.com>
Date: Wed, 24 Mar 2021 15:21:25 +0000
Subject: [PATCH 2/6] Add files via upload

---
 task_3_predictions.csv | 3363 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 3363 insertions(+)
 create mode 100644 task_3_predictions.csv

diff --git a/task_3_predictions.csv b/task_3_predictions.csv
new file mode 100644
index 0000000..b71a2f6
--- /dev/null
+++ b/task_3_predictions.csv
@@ -0,0 +1,3363 @@
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From ac7e2c8b79ea52f1a02c080612c41fe574036a1e Mon Sep 17 00:00:00 2001
From: VladimirIvanov-ui <81307472+VladimirIvanov-ui@users.noreply.github.com>
Date: Wed, 24 Mar 2021 15:47:43 +0000
Subject: [PATCH 3/6] Add files via upload

---
 task_2_predictions.csv | 3363 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 3363 insertions(+)
 create mode 100644 task_2_predictions.csv

diff --git a/task_2_predictions.csv b/task_2_predictions.csv
new file mode 100644
index 0000000..0c9ccf5
--- /dev/null
+++ b/task_2_predictions.csv
@@ -0,0 +1,3363 @@
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From 440b5122e469875b2c2e9a111fbfffa4bd1f48b1 Mon Sep 17 00:00:00 2001
From: VladimirIvanov-ui <81307472+VladimirIvanov-ui@users.noreply.github.com>
Date: Wed, 24 Mar 2021 16:20:10 +0000
Subject: [PATCH 4/6] Add files via upload

---
 Datathon_Task_3.ipynb | 1015 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 1015 insertions(+)
 create mode 100644 Datathon_Task_3.ipynb

diff --git a/Datathon_Task_3.ipynb b/Datathon_Task_3.ipynb
new file mode 100644
index 0000000..ca9dbf4
--- /dev/null
+++ b/Datathon_Task_3.ipynb
@@ -0,0 +1,1015 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd\n",
+    "import numpy as np\n",
+    "import matplotlib.pyplot as plt\n",
+    "import seaborn as sns"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from xgboost import XGBRegressor\n",
+    "from xgboost import XGBClassifier\n",
+    "from sklearn import model_selection"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 56,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.model_selection import train_test_split"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 60,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.ensemble import RandomForestRegressor"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 129,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.linear_model import LogisticRegression"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 63,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.metrics import mean_absolute_error"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_target=pd.read_csv('train_centroid_distances.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 35,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "target=df_target['mean']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 146,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_descriptors=pd.read_csv('train_descriptors.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 147,
+   "metadata": {
+    "scrolled": true
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>Unnamed: 0</th>\n",
+       "      <th>name</th>\n",
+       "      <th>ABC</th>\n",
+       "      <th>ABCGG</th>\n",
+       "      <th>nAcid</th>\n",
+       "      <th>nBase</th>\n",
+       "      <th>SpAbs_A</th>\n",
+       "      <th>SpMax_A</th>\n",
+       "      <th>SpDiam_A</th>\n",
+       "      <th>SpAD_A</th>\n",
+       "      <th>...</th>\n",
+       "      <th>MW</th>\n",
+       "      <th>AMW</th>\n",
+       "      <th>WPath</th>\n",
+       "      <th>WPol</th>\n",
+       "      <th>Zagreb1</th>\n",
+       "      <th>Zagreb2</th>\n",
+       "      <th>mZagreb1</th>\n",
+       "      <th>mZagreb2</th>\n",
+       "      <th>InchiKey</th>\n",
+       "      <th>SMILES</th>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <td>COXSUE</td>\n",
+       "      <td>11365</td>\n",
+       "      <td>Optimised_Molecules_V3.3460</td>\n",
+       "      <td>8.773011</td>\n",
+       "      <td>8.632564</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>14.599164</td>\n",
+       "      <td>2.244739</td>\n",
+       "      <td>4.388162</td>\n",
+       "      <td>14.599164</td>\n",
+       "      <td>...</td>\n",
+       "      <td>185.062283</td>\n",
+       "      <td>8.046186</td>\n",
+       "      <td>219</td>\n",
+       "      <td>11</td>\n",
+       "      <td>54.0</td>\n",
+       "      <td>58.0</td>\n",
+       "      <td>4.833333</td>\n",
+       "      <td>2.777778</td>\n",
+       "      <td>UYSCRWBEPUAZRA-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(=O)NN=C(C)C1=NCCS1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>TUWFAU</td>\n",
+       "      <td>58476</td>\n",
+       "      <td>Optimised_Molecules_V3.19496</td>\n",
+       "      <td>10.813451</td>\n",
+       "      <td>10.346393</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>18.488707</td>\n",
+       "      <td>2.357869</td>\n",
+       "      <td>4.715737</td>\n",
+       "      <td>18.488707</td>\n",
+       "      <td>...</td>\n",
+       "      <td>199.110947</td>\n",
+       "      <td>7.111105</td>\n",
+       "      <td>364</td>\n",
+       "      <td>22</td>\n",
+       "      <td>70.0</td>\n",
+       "      <td>80.0</td>\n",
+       "      <td>6.805556</td>\n",
+       "      <td>3.583333</td>\n",
+       "      <td>RYPSYCXCJSHDJX-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(C)N(C)c1ccc(C#N)cc1C#N</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>DUTHEG</td>\n",
+       "      <td>31879</td>\n",
+       "      <td>Optimised_Molecules_V3.5074</td>\n",
+       "      <td>10.922841</td>\n",
+       "      <td>9.584172</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>16.685332</td>\n",
+       "      <td>2.436274</td>\n",
+       "      <td>4.872549</td>\n",
+       "      <td>16.685332</td>\n",
+       "      <td>...</td>\n",
+       "      <td>191.080710</td>\n",
+       "      <td>8.307857</td>\n",
+       "      <td>271</td>\n",
+       "      <td>22</td>\n",
+       "      <td>74.0</td>\n",
+       "      <td>87.0</td>\n",
+       "      <td>5.666667</td>\n",
+       "      <td>3.000000</td>\n",
+       "      <td>PVRUUABKIQNQFL-UHFFFAOYSA-N</td>\n",
+       "      <td>Cc1cc(=O)n2c(N)nc(C)nc2n1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>AXUDED08</td>\n",
+       "      <td>2885</td>\n",
+       "      <td>Optimised_Molecules_V3.988</td>\n",
+       "      <td>7.140017</td>\n",
+       "      <td>6.873356</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>12.857279</td>\n",
+       "      <td>2.214320</td>\n",
+       "      <td>4.428639</td>\n",
+       "      <td>12.857279</td>\n",
+       "      <td>...</td>\n",
+       "      <td>136.052429</td>\n",
+       "      <td>7.558468</td>\n",
+       "      <td>121</td>\n",
+       "      <td>11</td>\n",
+       "      <td>44.0</td>\n",
+       "      <td>48.0</td>\n",
+       "      <td>3.722222</td>\n",
+       "      <td>2.444444</td>\n",
+       "      <td>QPJVMBTYPHYUOC-UHFFFAOYSA-N</td>\n",
+       "      <td>COC(=O)c1ccccc1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>ARAGUV</td>\n",
+       "      <td>2660</td>\n",
+       "      <td>Optimised_Molecules_V3.795</td>\n",
+       "      <td>7.399237</td>\n",
+       "      <td>7.308033</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>11.638727</td>\n",
+       "      <td>2.249778</td>\n",
+       "      <td>4.311276</td>\n",
+       "      <td>11.638727</td>\n",
+       "      <td>...</td>\n",
+       "      <td>139.074562</td>\n",
+       "      <td>7.319714</td>\n",
+       "      <td>125</td>\n",
+       "      <td>8</td>\n",
+       "      <td>46.0</td>\n",
+       "      <td>49.0</td>\n",
+       "      <td>4.333333</td>\n",
+       "      <td>2.250000</td>\n",
+       "      <td>LUFRABHJXNJTNZ-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(=O)Nc1cc(C)[nH]n1</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>5 rows × 1617 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "             Unnamed: 0                          name        ABC      ABCGG  \\\n",
+       "identifiers                                                                   \n",
+       "COXSUE            11365   Optimised_Molecules_V3.3460   8.773011   8.632564   \n",
+       "TUWFAU            58476  Optimised_Molecules_V3.19496  10.813451  10.346393   \n",
+       "DUTHEG            31879   Optimised_Molecules_V3.5074  10.922841   9.584172   \n",
+       "AXUDED08           2885    Optimised_Molecules_V3.988   7.140017   6.873356   \n",
+       "ARAGUV             2660    Optimised_Molecules_V3.795   7.399237   7.308033   \n",
+       "\n",
+       "             nAcid  nBase    SpAbs_A   SpMax_A  SpDiam_A     SpAD_A  ...  \\\n",
+       "identifiers                                                          ...   \n",
+       "COXSUE           0      0  14.599164  2.244739  4.388162  14.599164  ...   \n",
+       "TUWFAU           0      0  18.488707  2.357869  4.715737  18.488707  ...   \n",
+       "DUTHEG           0      0  16.685332  2.436274  4.872549  16.685332  ...   \n",
+       "AXUDED08         0      0  12.857279  2.214320  4.428639  12.857279  ...   \n",
+       "ARAGUV           0      0  11.638727  2.249778  4.311276  11.638727  ...   \n",
+       "\n",
+       "                     MW       AMW  WPath  WPol  Zagreb1  Zagreb2  mZagreb1  \\\n",
+       "identifiers                                                                  \n",
+       "COXSUE       185.062283  8.046186    219    11     54.0     58.0  4.833333   \n",
+       "TUWFAU       199.110947  7.111105    364    22     70.0     80.0  6.805556   \n",
+       "DUTHEG       191.080710  8.307857    271    22     74.0     87.0  5.666667   \n",
+       "AXUDED08     136.052429  7.558468    121    11     44.0     48.0  3.722222   \n",
+       "ARAGUV       139.074562  7.319714    125     8     46.0     49.0  4.333333   \n",
+       "\n",
+       "             mZagreb2                     InchiKey                     SMILES  \n",
+       "identifiers                                                                    \n",
+       "COXSUE       2.777778  UYSCRWBEPUAZRA-UHFFFAOYSA-N      CC(=O)NN=C(C)C1=NCCS1  \n",
+       "TUWFAU       3.583333  RYPSYCXCJSHDJX-UHFFFAOYSA-N  CC(C)N(C)c1ccc(C#N)cc1C#N  \n",
+       "DUTHEG       3.000000  PVRUUABKIQNQFL-UHFFFAOYSA-N  Cc1cc(=O)n2c(N)nc(C)nc2n1  \n",
+       "AXUDED08     2.444444  QPJVMBTYPHYUOC-UHFFFAOYSA-N            COC(=O)c1ccccc1  \n",
+       "ARAGUV       2.250000  LUFRABHJXNJTNZ-UHFFFAOYSA-N       CC(=O)Nc1cc(C)[nH]n1  \n",
+       "\n",
+       "[5 rows x 1617 columns]"
+      ]
+     },
+     "execution_count": 147,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 148,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_descriptors.dropna(inplace=True,axis=1)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 255,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "n_col=df_descriptors.iloc[:,18:34].columns"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 256,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "Index(['nAromBond', 'nAtom', 'nHeavyAtom', 'nSpiro', 'nBridgehead', 'nHetero',\n",
+       "       'nH', 'nB', 'nC', 'nN', 'nO', 'nS', 'nP', 'nF', 'nCl', 'nBr'],\n",
+       "      dtype='object')"
+      ]
+     },
+     "execution_count": 256,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "n_col"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 257,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "var=df_descriptors.var()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 258,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pred_column=var.sort_values(ascending=False)[1:50].index"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 259,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pred_column=pred_column.append(n_col)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 260,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "Index(['ATS0m', 'ATS4m', 'ATS3m', 'ATSC0m', 'ATS4i', 'ATS5i', 'ATS6i', 'ATS4v',\n",
+       "       'ATS3v', 'ATS5v', 'ATS2m', 'ATS3i', 'ATS2v', 'ATS7i', 'ATS6v', 'ATS5m',\n",
+       "       'ATS8i', 'ATS6m', 'ATS2i', 'ATS7v', 'ATS1v', 'ATSC5m', 'ATSC4m',\n",
+       "       'ATS0v', 'ATS8v', 'ATSC3m', 'ATSC6m', 'ATS1m', 'ATS0Z', 'ATS7m',\n",
+       "       'ATSC2m', 'ATS0i', 'ATS1i', 'ATSC7m', 'ATS4Z', 'ATS3Z', 'ATSC8m',\n",
+       "       'ATSC0Z', 'ATS8m', 'ATSC5v', 'ATSC6v', 'ATS2Z', 'ATSC4v', 'ATS5Z',\n",
+       "       'AATS0m', 'ATSC7v', 'ATSC0v', 'ATS6Z', 'ATSC3v', 'nAromBond', 'nAtom',\n",
+       "       'nHeavyAtom', 'nSpiro', 'nBridgehead', 'nHetero', 'nH', 'nB', 'nC',\n",
+       "       'nN', 'nO', 'nS', 'nP', 'nF', 'nCl', 'nBr'],\n",
+       "      dtype='object')"
+      ]
+     },
+     "execution_count": 260,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "pred_column"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 261,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
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+       "\n",
+       "    .dataframe tbody tr th {\n",
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+       "    }\n",
+       "\n",
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+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>ATS0m</th>\n",
+       "      <th>ATS4m</th>\n",
+       "      <th>ATS3m</th>\n",
+       "      <th>ATSC0m</th>\n",
+       "      <th>ATS4i</th>\n",
+       "      <th>ATS5i</th>\n",
+       "      <th>ATS6i</th>\n",
+       "      <th>ATS4v</th>\n",
+       "      <th>ATS3v</th>\n",
+       "      <th>ATS5v</th>\n",
+       "      <th>...</th>\n",
+       "      <th>nH</th>\n",
+       "      <th>nB</th>\n",
+       "      <th>nC</th>\n",
+       "      <th>nN</th>\n",
+       "      <th>nO</th>\n",
+       "      <th>nS</th>\n",
+       "      <th>nP</th>\n",
+       "      <th>nF</th>\n",
+       "      <th>nCl</th>\n",
+       "      <th>nBr</th>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <td>COXSUE</td>\n",
+       "      <td>2893.425299</td>\n",
+       "      <td>2194.932881</td>\n",
+       "      <td>2715.297217</td>\n",
+       "      <td>1401.437907</td>\n",
+       "      <td>5151.343678</td>\n",
+       "      <td>5301.706545</td>\n",
+       "      <td>6122.390295</td>\n",
+       "      <td>5659.668288</td>\n",
+       "      <td>6364.304724</td>\n",
+       "      <td>5418.328318</td>\n",
+       "      <td>...</td>\n",
+       "      <td>11</td>\n",
+       "      <td>0</td>\n",
+       "      <td>7</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>TUWFAU</td>\n",
+       "      <td>2332.966431</td>\n",
+       "      <td>3396.158023</td>\n",
+       "      <td>3726.037218</td>\n",
+       "      <td>914.989572</td>\n",
+       "      <td>11123.037526</td>\n",
+       "      <td>11555.150369</td>\n",
+       "      <td>8815.213223</td>\n",
+       "      <td>11979.313694</td>\n",
+       "      <td>12065.117806</td>\n",
+       "      <td>10080.901461</td>\n",
+       "      <td>...</td>\n",
+       "      <td>13</td>\n",
+       "      <td>0</td>\n",
+       "      <td>12</td>\n",
+       "      <td>3</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>DUTHEG</td>\n",
+       "      <td>2400.205790</td>\n",
+       "      <td>3701.031039</td>\n",
+       "      <td>3905.512878</td>\n",
+       "      <td>810.851632</td>\n",
+       "      <td>6885.621507</td>\n",
+       "      <td>7001.148205</td>\n",
+       "      <td>4510.428125</td>\n",
+       "      <td>8177.121069</td>\n",
+       "      <td>9467.877591</td>\n",
+       "      <td>5844.605240</td>\n",
+       "      <td>...</td>\n",
+       "      <td>9</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>5</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>AXUDED08</td>\n",
+       "      <td>1674.177482</td>\n",
+       "      <td>1439.472399</td>\n",
+       "      <td>2012.075247</td>\n",
+       "      <td>644.354010</td>\n",
+       "      <td>4560.942404</td>\n",
+       "      <td>3048.950709</td>\n",
+       "      <td>2831.649203</td>\n",
+       "      <td>4327.265269</td>\n",
+       "      <td>5900.133144</td>\n",
+       "      <td>2875.344366</td>\n",
+       "      <td>...</td>\n",
+       "      <td>8</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>0</td>\n",
+       "      <td>2</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>ARAGUV</td>\n",
+       "      <td>1719.285450</td>\n",
+       "      <td>1388.133143</td>\n",
+       "      <td>1640.528952</td>\n",
+       "      <td>700.077610</td>\n",
+       "      <td>5343.113326</td>\n",
+       "      <td>3243.200465</td>\n",
+       "      <td>3239.609099</td>\n",
+       "      <td>4036.897376</td>\n",
+       "      <td>5009.971343</td>\n",
+       "      <td>3023.545742</td>\n",
+       "      <td>...</td>\n",
+       "      <td>9</td>\n",
+       "      <td>0</td>\n",
+       "      <td>6</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>5 rows × 65 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "                   ATS0m        ATS4m        ATS3m       ATSC0m         ATS4i  \\\n",
+       "identifiers                                                                     \n",
+       "COXSUE       2893.425299  2194.932881  2715.297217  1401.437907   5151.343678   \n",
+       "TUWFAU       2332.966431  3396.158023  3726.037218   914.989572  11123.037526   \n",
+       "DUTHEG       2400.205790  3701.031039  3905.512878   810.851632   6885.621507   \n",
+       "AXUDED08     1674.177482  1439.472399  2012.075247   644.354010   4560.942404   \n",
+       "ARAGUV       1719.285450  1388.133143  1640.528952   700.077610   5343.113326   \n",
+       "\n",
+       "                    ATS5i        ATS6i         ATS4v         ATS3v  \\\n",
+       "identifiers                                                          \n",
+       "COXSUE        5301.706545  6122.390295   5659.668288   6364.304724   \n",
+       "TUWFAU       11555.150369  8815.213223  11979.313694  12065.117806   \n",
+       "DUTHEG        7001.148205  4510.428125   8177.121069   9467.877591   \n",
+       "AXUDED08      3048.950709  2831.649203   4327.265269   5900.133144   \n",
+       "ARAGUV        3243.200465  3239.609099   4036.897376   5009.971343   \n",
+       "\n",
+       "                    ATS5v  ...  nH  nB  nC  nN  nO  nS  nP  nF  nCl  nBr  \n",
+       "identifiers                ...                                            \n",
+       "COXSUE        5418.328318  ...  11   0   7   3   1   1   0   0    0    0  \n",
+       "TUWFAU       10080.901461  ...  13   0  12   3   0   0   0   0    0    0  \n",
+       "DUTHEG        5844.605240  ...   9   0   8   5   1   0   0   0    0    0  \n",
+       "AXUDED08      2875.344366  ...   8   0   8   0   2   0   0   0    0    0  \n",
+       "ARAGUV        3023.545742  ...   9   0   6   3   1   0   0   0    0    0  \n",
+       "\n",
+       "[5 rows x 65 columns]"
+      ]
+     },
+     "execution_count": 261,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df=df_descriptors[pred_column]\n",
+    "df.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 262,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "data=pd.concat([df,target],axis=1)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 263,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
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+       "<style scoped>\n",
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+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>ATS0m</th>\n",
+       "      <th>ATS4m</th>\n",
+       "      <th>ATS3m</th>\n",
+       "      <th>ATSC0m</th>\n",
+       "      <th>ATS4i</th>\n",
+       "      <th>ATS5i</th>\n",
+       "      <th>ATS6i</th>\n",
+       "      <th>ATS4v</th>\n",
+       "      <th>ATS3v</th>\n",
+       "      <th>ATS5v</th>\n",
+       "      <th>...</th>\n",
+       "      <th>nB</th>\n",
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+       "      <th>nO</th>\n",
+       "      <th>nS</th>\n",
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+       "      <th>nCl</th>\n",
+       "      <th>nBr</th>\n",
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+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
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+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <td>COXSUE</td>\n",
+       "      <td>2893.425299</td>\n",
+       "      <td>2194.932881</td>\n",
+       "      <td>2715.297217</td>\n",
+       "      <td>1401.437907</td>\n",
+       "      <td>5151.343678</td>\n",
+       "      <td>5301.706545</td>\n",
+       "      <td>6122.390295</td>\n",
+       "      <td>5659.668288</td>\n",
+       "      <td>6364.304724</td>\n",
+       "      <td>5418.328318</td>\n",
+       "      <td>...</td>\n",
+       "      <td>0</td>\n",
+       "      <td>7</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
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+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>7.426769</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>TUWFAU</td>\n",
+       "      <td>2332.966431</td>\n",
+       "      <td>3396.158023</td>\n",
+       "      <td>3726.037218</td>\n",
+       "      <td>914.989572</td>\n",
+       "      <td>11123.037526</td>\n",
+       "      <td>11555.150369</td>\n",
+       "      <td>8815.213223</td>\n",
+       "      <td>11979.313694</td>\n",
+       "      <td>12065.117806</td>\n",
+       "      <td>10080.901461</td>\n",
+       "      <td>...</td>\n",
+       "      <td>0</td>\n",
+       "      <td>12</td>\n",
+       "      <td>3</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8.171218</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>DUTHEG</td>\n",
+       "      <td>2400.205790</td>\n",
+       "      <td>3701.031039</td>\n",
+       "      <td>3905.512878</td>\n",
+       "      <td>810.851632</td>\n",
+       "      <td>6885.621507</td>\n",
+       "      <td>7001.148205</td>\n",
+       "      <td>4510.428125</td>\n",
+       "      <td>8177.121069</td>\n",
+       "      <td>9467.877591</td>\n",
+       "      <td>5844.605240</td>\n",
+       "      <td>...</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>5</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>7.449690</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>AXUDED08</td>\n",
+       "      <td>1674.177482</td>\n",
+       "      <td>1439.472399</td>\n",
+       "      <td>2012.075247</td>\n",
+       "      <td>644.354010</td>\n",
+       "      <td>4560.942404</td>\n",
+       "      <td>3048.950709</td>\n",
+       "      <td>2831.649203</td>\n",
+       "      <td>4327.265269</td>\n",
+       "      <td>5900.133144</td>\n",
+       "      <td>2875.344366</td>\n",
+       "      <td>...</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>0</td>\n",
+       "      <td>2</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>6.808171</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>ARAGUV</td>\n",
+       "      <td>1719.285450</td>\n",
+       "      <td>1388.133143</td>\n",
+       "      <td>1640.528952</td>\n",
+       "      <td>700.077610</td>\n",
+       "      <td>5343.113326</td>\n",
+       "      <td>3243.200465</td>\n",
+       "      <td>3239.609099</td>\n",
+       "      <td>4036.897376</td>\n",
+       "      <td>5009.971343</td>\n",
+       "      <td>3023.545742</td>\n",
+       "      <td>...</td>\n",
+       "      <td>0</td>\n",
+       "      <td>6</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>7.114870</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>5 rows × 66 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "                   ATS0m        ATS4m        ATS3m       ATSC0m         ATS4i  \\\n",
+       "identifiers                                                                     \n",
+       "COXSUE       2893.425299  2194.932881  2715.297217  1401.437907   5151.343678   \n",
+       "TUWFAU       2332.966431  3396.158023  3726.037218   914.989572  11123.037526   \n",
+       "DUTHEG       2400.205790  3701.031039  3905.512878   810.851632   6885.621507   \n",
+       "AXUDED08     1674.177482  1439.472399  2012.075247   644.354010   4560.942404   \n",
+       "ARAGUV       1719.285450  1388.133143  1640.528952   700.077610   5343.113326   \n",
+       "\n",
+       "                    ATS5i        ATS6i         ATS4v         ATS3v  \\\n",
+       "identifiers                                                          \n",
+       "COXSUE        5301.706545  6122.390295   5659.668288   6364.304724   \n",
+       "TUWFAU       11555.150369  8815.213223  11979.313694  12065.117806   \n",
+       "DUTHEG        7001.148205  4510.428125   8177.121069   9467.877591   \n",
+       "AXUDED08      3048.950709  2831.649203   4327.265269   5900.133144   \n",
+       "ARAGUV        3243.200465  3239.609099   4036.897376   5009.971343   \n",
+       "\n",
+       "                    ATS5v  ...  nB  nC  nN  nO  nS  nP  nF  nCl  nBr      mean  \n",
+       "identifiers                ...                                                  \n",
+       "COXSUE        5418.328318  ...   0   7   3   1   1   0   0    0    0  7.426769  \n",
+       "TUWFAU       10080.901461  ...   0  12   3   0   0   0   0    0    0  8.171218  \n",
+       "DUTHEG        5844.605240  ...   0   8   5   1   0   0   0    0    0  7.449690  \n",
+       "AXUDED08      2875.344366  ...   0   8   0   2   0   0   0    0    0  6.808171  \n",
+       "ARAGUV        3023.545742  ...   0   6   3   1   0   0   0    0    0  7.114870  \n",
+       "\n",
+       "[5 rows x 66 columns]"
+      ]
+     },
+     "execution_count": 263,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "data.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 269,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "X_train=data.drop('mean',axis=1)\n",
+    "y_train=data['mean']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 273,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "RandomForestRegressor(bootstrap=True, criterion='mse', max_depth=None,\n",
+       "                      max_features='auto', max_leaf_nodes=None,\n",
+       "                      min_impurity_decrease=0.0, min_impurity_split=None,\n",
+       "                      min_samples_leaf=1, min_samples_split=2,\n",
+       "                      min_weight_fraction_leaf=0.0, n_estimators=50,\n",
+       "                      n_jobs=None, oob_score=False, random_state=None,\n",
+       "                      verbose=0, warm_start=False)"
+      ]
+     },
+     "execution_count": 273,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "rfr=RandomForestRegressor(n_estimators=50)\n",
+    "rfr.fit(X_train,y_train)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 274,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "test_desc=pd.read_csv('test_descriptors.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 275,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "X_test=test_desc[pred_column]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 276,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pred_rfr=rfr.predict(X_test)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 278,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "np.savetxt('task_3_predictions.csv',pred_rfr)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.7.4"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

From 4e4e403027e09f0fde3f508c7a1f04a20f875595 Mon Sep 17 00:00:00 2001
From: VladimirIvanov-ui <81307472+VladimirIvanov-ui@users.noreply.github.com>
Date: Wed, 24 Mar 2021 16:43:59 +0000
Subject: [PATCH 5/6] Add files via upload

---
 Task 2 code.ipynb | 752 ++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 752 insertions(+)
 create mode 100644 Task 2 code.ipynb

diff --git a/Task 2 code.ipynb b/Task 2 code.ipynb
new file mode 100644
index 0000000..03baacb
--- /dev/null
+++ b/Task 2 code.ipynb	
@@ -0,0 +1,752 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd\n",
+    "import numpy as np\n",
+    "import matplotlib.pyplot as plt\n",
+    "import seaborn as sns"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.model_selection import train_test_split\n",
+    "from sklearn.compose import ColumnTransformer\n",
+    "from sklearn.pipeline import Pipeline\n",
+    "from sklearn.impute import SimpleImputer\n",
+    "from sklearn.preprocessing import OneHotEncoder"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from xgboost import XGBRegressor\n",
+    "from xgboost import XGBClassifier"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.metrics import mean_absolute_error\n",
+    "from sklearn.metrics import f1_score"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 36,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.ensemble import RandomForestClassifier"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 25,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_predict=pd.read_csv('train_crystals.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 26,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_descriptors=pd.read_csv('train_descriptors.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 27,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "d_1=df_predict['is_centrosymmetric']\n",
+    "#d_1.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 64,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(13449, 1617)"
+      ]
+     },
+     "execution_count": 64,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.shape"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "MAXsssSnH     13449\n",
+       "MAXdssSe      13449\n",
+       "MINssBe       13449\n",
+       "MINsLi        13449\n",
+       "MAXssssPb     13449\n",
+       "              ...  \n",
+       "NsssGeH           0\n",
+       "NssssGe           0\n",
+       "NsAsH2            0\n",
+       "NssAsH            0\n",
+       "Unnamed: 0        0\n",
+       "Length: 1617, dtype: int64"
+      ]
+     },
+     "execution_count": 13,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.isna().sum().sort_values(ascending=False)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 66,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>Unnamed: 0</th>\n",
+       "      <th>name</th>\n",
+       "      <th>ABC</th>\n",
+       "      <th>ABCGG</th>\n",
+       "      <th>nAcid</th>\n",
+       "      <th>nBase</th>\n",
+       "      <th>SpAbs_A</th>\n",
+       "      <th>SpMax_A</th>\n",
+       "      <th>SpDiam_A</th>\n",
+       "      <th>SpAD_A</th>\n",
+       "      <th>...</th>\n",
+       "      <th>MW</th>\n",
+       "      <th>AMW</th>\n",
+       "      <th>WPath</th>\n",
+       "      <th>WPol</th>\n",
+       "      <th>Zagreb1</th>\n",
+       "      <th>Zagreb2</th>\n",
+       "      <th>mZagreb1</th>\n",
+       "      <th>mZagreb2</th>\n",
+       "      <th>InchiKey</th>\n",
+       "      <th>SMILES</th>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <td>COXSUE</td>\n",
+       "      <td>11365</td>\n",
+       "      <td>Optimised_Molecules_V3.3460</td>\n",
+       "      <td>8.773011</td>\n",
+       "      <td>8.632564</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>14.599164</td>\n",
+       "      <td>2.244739</td>\n",
+       "      <td>4.388162</td>\n",
+       "      <td>14.599164</td>\n",
+       "      <td>...</td>\n",
+       "      <td>185.062283</td>\n",
+       "      <td>8.046186</td>\n",
+       "      <td>219</td>\n",
+       "      <td>11</td>\n",
+       "      <td>54.0</td>\n",
+       "      <td>58.0</td>\n",
+       "      <td>4.833333</td>\n",
+       "      <td>2.777778</td>\n",
+       "      <td>UYSCRWBEPUAZRA-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(=O)NN=C(C)C1=NCCS1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>TUWFAU</td>\n",
+       "      <td>58476</td>\n",
+       "      <td>Optimised_Molecules_V3.19496</td>\n",
+       "      <td>10.813451</td>\n",
+       "      <td>10.346393</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>18.488707</td>\n",
+       "      <td>2.357869</td>\n",
+       "      <td>4.715737</td>\n",
+       "      <td>18.488707</td>\n",
+       "      <td>...</td>\n",
+       "      <td>199.110947</td>\n",
+       "      <td>7.111105</td>\n",
+       "      <td>364</td>\n",
+       "      <td>22</td>\n",
+       "      <td>70.0</td>\n",
+       "      <td>80.0</td>\n",
+       "      <td>6.805556</td>\n",
+       "      <td>3.583333</td>\n",
+       "      <td>RYPSYCXCJSHDJX-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(C)N(C)c1ccc(C#N)cc1C#N</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>DUTHEG</td>\n",
+       "      <td>31879</td>\n",
+       "      <td>Optimised_Molecules_V3.5074</td>\n",
+       "      <td>10.922841</td>\n",
+       "      <td>9.584172</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>16.685332</td>\n",
+       "      <td>2.436274</td>\n",
+       "      <td>4.872549</td>\n",
+       "      <td>16.685332</td>\n",
+       "      <td>...</td>\n",
+       "      <td>191.080710</td>\n",
+       "      <td>8.307857</td>\n",
+       "      <td>271</td>\n",
+       "      <td>22</td>\n",
+       "      <td>74.0</td>\n",
+       "      <td>87.0</td>\n",
+       "      <td>5.666667</td>\n",
+       "      <td>3.000000</td>\n",
+       "      <td>PVRUUABKIQNQFL-UHFFFAOYSA-N</td>\n",
+       "      <td>Cc1cc(=O)n2c(N)nc(C)nc2n1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>AXUDED08</td>\n",
+       "      <td>2885</td>\n",
+       "      <td>Optimised_Molecules_V3.988</td>\n",
+       "      <td>7.140017</td>\n",
+       "      <td>6.873356</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>12.857279</td>\n",
+       "      <td>2.214320</td>\n",
+       "      <td>4.428639</td>\n",
+       "      <td>12.857279</td>\n",
+       "      <td>...</td>\n",
+       "      <td>136.052429</td>\n",
+       "      <td>7.558468</td>\n",
+       "      <td>121</td>\n",
+       "      <td>11</td>\n",
+       "      <td>44.0</td>\n",
+       "      <td>48.0</td>\n",
+       "      <td>3.722222</td>\n",
+       "      <td>2.444444</td>\n",
+       "      <td>QPJVMBTYPHYUOC-UHFFFAOYSA-N</td>\n",
+       "      <td>COC(=O)c1ccccc1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>ARAGUV</td>\n",
+       "      <td>2660</td>\n",
+       "      <td>Optimised_Molecules_V3.795</td>\n",
+       "      <td>7.399237</td>\n",
+       "      <td>7.308033</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>11.638727</td>\n",
+       "      <td>2.249778</td>\n",
+       "      <td>4.311276</td>\n",
+       "      <td>11.638727</td>\n",
+       "      <td>...</td>\n",
+       "      <td>139.074562</td>\n",
+       "      <td>7.319714</td>\n",
+       "      <td>125</td>\n",
+       "      <td>8</td>\n",
+       "      <td>46.0</td>\n",
+       "      <td>49.0</td>\n",
+       "      <td>4.333333</td>\n",
+       "      <td>2.250000</td>\n",
+       "      <td>LUFRABHJXNJTNZ-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(=O)Nc1cc(C)[nH]n1</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>5 rows × 1617 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "             Unnamed: 0                          name        ABC      ABCGG  \\\n",
+       "identifiers                                                                   \n",
+       "COXSUE            11365   Optimised_Molecules_V3.3460   8.773011   8.632564   \n",
+       "TUWFAU            58476  Optimised_Molecules_V3.19496  10.813451  10.346393   \n",
+       "DUTHEG            31879   Optimised_Molecules_V3.5074  10.922841   9.584172   \n",
+       "AXUDED08           2885    Optimised_Molecules_V3.988   7.140017   6.873356   \n",
+       "ARAGUV             2660    Optimised_Molecules_V3.795   7.399237   7.308033   \n",
+       "\n",
+       "             nAcid  nBase    SpAbs_A   SpMax_A  SpDiam_A     SpAD_A  ...  \\\n",
+       "identifiers                                                          ...   \n",
+       "COXSUE           0      0  14.599164  2.244739  4.388162  14.599164  ...   \n",
+       "TUWFAU           0      0  18.488707  2.357869  4.715737  18.488707  ...   \n",
+       "DUTHEG           0      0  16.685332  2.436274  4.872549  16.685332  ...   \n",
+       "AXUDED08         0      0  12.857279  2.214320  4.428639  12.857279  ...   \n",
+       "ARAGUV           0      0  11.638727  2.249778  4.311276  11.638727  ...   \n",
+       "\n",
+       "                     MW       AMW  WPath  WPol  Zagreb1  Zagreb2  mZagreb1  \\\n",
+       "identifiers                                                                  \n",
+       "COXSUE       185.062283  8.046186    219    11     54.0     58.0  4.833333   \n",
+       "TUWFAU       199.110947  7.111105    364    22     70.0     80.0  6.805556   \n",
+       "DUTHEG       191.080710  8.307857    271    22     74.0     87.0  5.666667   \n",
+       "AXUDED08     136.052429  7.558468    121    11     44.0     48.0  3.722222   \n",
+       "ARAGUV       139.074562  7.319714    125     8     46.0     49.0  4.333333   \n",
+       "\n",
+       "             mZagreb2                     InchiKey                     SMILES  \n",
+       "identifiers                                                                    \n",
+       "COXSUE       2.777778  UYSCRWBEPUAZRA-UHFFFAOYSA-N      CC(=O)NN=C(C)C1=NCCS1  \n",
+       "TUWFAU       3.583333  RYPSYCXCJSHDJX-UHFFFAOYSA-N  CC(C)N(C)c1ccc(C#N)cc1C#N  \n",
+       "DUTHEG       3.000000  PVRUUABKIQNQFL-UHFFFAOYSA-N  Cc1cc(=O)n2c(N)nc(C)nc2n1  \n",
+       "AXUDED08     2.444444  QPJVMBTYPHYUOC-UHFFFAOYSA-N            COC(=O)c1ccccc1  \n",
+       "ARAGUV       2.250000  LUFRABHJXNJTNZ-UHFFFAOYSA-N       CC(=O)Nc1cc(C)[nH]n1  \n",
+       "\n",
+       "[5 rows x 1617 columns]"
+      ]
+     },
+     "execution_count": 66,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 28,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_descriptors.dropna(inplace=True, axis=1)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 68,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(13449, 988)"
+      ]
+     },
+     "execution_count": 68,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.shape"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 29,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "data=df_descriptors[['nAtom','nHetero',\n",
+    "'nH',\n",
+    "'nB',\n",
+    "'nC',\n",
+    "'nN',\n",
+    "'nO',\n",
+    "'nS',\n",
+    "'nP',\n",
+    "'nF',\n",
+    "'nCl',\n",
+    "'nBr',\n",
+    "'nI']]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 30,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>nAtom</th>\n",
+       "      <th>nHetero</th>\n",
+       "      <th>nH</th>\n",
+       "      <th>nB</th>\n",
+       "      <th>nC</th>\n",
+       "      <th>nN</th>\n",
+       "      <th>nO</th>\n",
+       "      <th>nS</th>\n",
+       "      <th>nP</th>\n",
+       "      <th>nF</th>\n",
+       "      <th>nCl</th>\n",
+       "      <th>nBr</th>\n",
+       "      <th>nI</th>\n",
+       "      <th>is_centrosymmetric</th>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>COXSUE</th>\n",
+       "      <td>23</td>\n",
+       "      <td>5</td>\n",
+       "      <td>11</td>\n",
+       "      <td>0</td>\n",
+       "      <td>7</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>TUWFAU</th>\n",
+       "      <td>28</td>\n",
+       "      <td>3</td>\n",
+       "      <td>13</td>\n",
+       "      <td>0</td>\n",
+       "      <td>12</td>\n",
+       "      <td>3</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>DUTHEG</th>\n",
+       "      <td>23</td>\n",
+       "      <td>6</td>\n",
+       "      <td>9</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>5</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>AXUDED08</th>\n",
+       "      <td>18</td>\n",
+       "      <td>2</td>\n",
+       "      <td>8</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>0</td>\n",
+       "      <td>2</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>True</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>ARAGUV</th>\n",
+       "      <td>19</td>\n",
+       "      <td>4</td>\n",
+       "      <td>9</td>\n",
+       "      <td>0</td>\n",
+       "      <td>6</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>False</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "             nAtom  nHetero  nH  nB  nC  nN  nO  nS  nP  nF  nCl  nBr  nI  \\\n",
+       "identifiers                                                                 \n",
+       "COXSUE          23        5  11   0   7   3   1   1   0   0    0    0   0   \n",
+       "TUWFAU          28        3  13   0  12   3   0   0   0   0    0    0   0   \n",
+       "DUTHEG          23        6   9   0   8   5   1   0   0   0    0    0   0   \n",
+       "AXUDED08        18        2   8   0   8   0   2   0   0   0    0    0   0   \n",
+       "ARAGUV          19        4   9   0   6   3   1   0   0   0    0    0   0   \n",
+       "\n",
+       "             is_centrosymmetric  \n",
+       "identifiers                      \n",
+       "COXSUE                     True  \n",
+       "TUWFAU                     True  \n",
+       "DUTHEG                    False  \n",
+       "AXUDED08                   True  \n",
+       "ARAGUV                    False  "
+      ]
+     },
+     "execution_count": 30,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "d=pd.concat([data, d_1],axis=1)\n",
+    "d.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 41,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "X_train=d.drop('is_centrosymmetric',axis=1)\n",
+    "y_train=d['is_centrosymmetric']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 42,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "RandomForestClassifier()"
+      ]
+     },
+     "execution_count": 42,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "model=RandomForestClassifier(n_estimators=100)\n",
+    "model.fit(X_train,y_train)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 44,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "test_desc=pd.read_csv('test_descriptors.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 46,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "X_test=test_desc[['nAtom','nHetero',\n",
+    "'nH',\n",
+    "'nB',\n",
+    "'nC',\n",
+    "'nN',\n",
+    "'nO',\n",
+    "'nS',\n",
+    "'nP',\n",
+    "'nF',\n",
+    "'nCl',\n",
+    "'nBr',\n",
+    "'nI']]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 47,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pred=model.predict(X_test)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 48,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "np.savetxt('task_2_predictions.csv',pred)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.8.5"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

From 504f202c551bfcbadffbf73225fd1ae45584575c Mon Sep 17 00:00:00 2001
From: VladimirIvanov-ui <81307472+VladimirIvanov-ui@users.noreply.github.com>
Date: Wed, 24 Mar 2021 16:45:16 +0000
Subject: [PATCH 6/6] Add files via upload

---
 Datathon-Task 1.ipynb | 2087 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 2087 insertions(+)
 create mode 100644 Datathon-Task 1.ipynb

diff --git a/Datathon-Task 1.ipynb b/Datathon-Task 1.ipynb
new file mode 100644
index 0000000..9127585
--- /dev/null
+++ b/Datathon-Task 1.ipynb	
@@ -0,0 +1,2087 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd\n",
+    "import numpy as np\n",
+    "import matplotlib.pyplot as plt\n",
+    "import seaborn as sns"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.model_selection import train_test_split\n",
+    "from sklearn.compose import ColumnTransformer\n",
+    "from sklearn.pipeline import Pipeline\n",
+    "from sklearn.impute import SimpleImputer\n",
+    "from sklearn.preprocessing import OneHotEncoder"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from xgboost import XGBRegressor\n",
+    "from xgboost import XGBClassifier"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.metrics import mean_absolute_error\n",
+    "from sklearn.metrics import f1_score"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 36,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn.ensemble import RandomForestRegressor"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 131,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from sklearn import model_selection"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_predict=pd.read_csv('train_crystals.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 14,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>n_heavy_atoms</th>\n",
+       "      <th>smiles</th>\n",
+       "      <th>a</th>\n",
+       "      <th>b</th>\n",
+       "      <th>c</th>\n",
+       "      <th>alpha</th>\n",
+       "      <th>beta</th>\n",
+       "      <th>gamma</th>\n",
+       "      <th>z_value</th>\n",
+       "      <th>z_prime</th>\n",
+       "      <th>...</th>\n",
+       "      <th>cell_volume</th>\n",
+       "      <th>calculated_density</th>\n",
+       "      <th>packing_coefficient</th>\n",
+       "      <th>void_volume</th>\n",
+       "      <th>is_centrosymmetric</th>\n",
+       "      <th>is_sohncke</th>\n",
+       "      <th>vdw_inter</th>\n",
+       "      <th>vdw_intra</th>\n",
+       "      <th>hbond_inter</th>\n",
+       "      <th>hbond_intra</th>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <td>COXSUE</td>\n",
+       "      <td>12</td>\n",
+       "      <td>CC(=O)NN=C(C)C1=NCCS1</td>\n",
+       "      <td>4.7362</td>\n",
+       "      <td>17.0760</td>\n",
+       "      <td>11.4150</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>94.432</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>4.0</td>\n",
+       "      <td>1.0</td>\n",
+       "      <td>...</td>\n",
+       "      <td>920.431558</td>\n",
+       "      <td>1.336802</td>\n",
+       "      <td>0.667769</td>\n",
+       "      <td>0.0</td>\n",
+       "      <td>True</td>\n",
+       "      <td>False</td>\n",
+       "      <td>8</td>\n",
+       "      <td>6</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>TUWFAU</td>\n",
+       "      <td>15</td>\n",
+       "      <td>CC(C)N(C)c1ccc(cc1C#N)C#N</td>\n",
+       "      <td>8.9832</td>\n",
+       "      <td>12.6212</td>\n",
+       "      <td>9.6863</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>92.414</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>4.0</td>\n",
+       "      <td>1.0</td>\n",
+       "      <td>...</td>\n",
+       "      <td>1097.246124</td>\n",
+       "      <td>1.206163</td>\n",
+       "      <td>0.689272</td>\n",
+       "      <td>0.0</td>\n",
+       "      <td>True</td>\n",
+       "      <td>False</td>\n",
+       "      <td>4</td>\n",
+       "      <td>16</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>DUTHEG</td>\n",
+       "      <td>14</td>\n",
+       "      <td>CC1=CC(=O)N2C(=NC(=NC2=N1)C)N</td>\n",
+       "      <td>11.1369</td>\n",
+       "      <td>18.9130</td>\n",
+       "      <td>4.0311</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>90.000</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>4.0</td>\n",
+       "      <td>1.0</td>\n",
+       "      <td>...</td>\n",
+       "      <td>849.079420</td>\n",
+       "      <td>1.495633</td>\n",
+       "      <td>0.729064</td>\n",
+       "      <td>0.0</td>\n",
+       "      <td>False</td>\n",
+       "      <td>False</td>\n",
+       "      <td>7</td>\n",
+       "      <td>4</td>\n",
+       "      <td>1</td>\n",
+       "      <td>1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>AXUDED08</td>\n",
+       "      <td>10</td>\n",
+       "      <td>COC(=O)c1ccccc1</td>\n",
+       "      <td>13.1840</td>\n",
+       "      <td>5.9231</td>\n",
+       "      <td>16.9510</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>90.000</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>8.0</td>\n",
+       "      <td>1.0</td>\n",
+       "      <td>...</td>\n",
+       "      <td>1323.706139</td>\n",
+       "      <td>1.366336</td>\n",
+       "      <td>0.728081</td>\n",
+       "      <td>0.0</td>\n",
+       "      <td>True</td>\n",
+       "      <td>False</td>\n",
+       "      <td>4</td>\n",
+       "      <td>4</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>ARAGUV</td>\n",
+       "      <td>10</td>\n",
+       "      <td>CC(=O)NC1=NNC(=C1)C</td>\n",
+       "      <td>18.6000</td>\n",
+       "      <td>19.9320</td>\n",
+       "      <td>7.7992</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>90.000</td>\n",
+       "      <td>90.0</td>\n",
+       "      <td>16.0</td>\n",
+       "      <td>1.0</td>\n",
+       "      <td>...</td>\n",
+       "      <td>2891.437972</td>\n",
+       "      <td>1.278655</td>\n",
+       "      <td>0.660441</td>\n",
+       "      <td>0.0</td>\n",
+       "      <td>False</td>\n",
+       "      <td>False</td>\n",
+       "      <td>5</td>\n",
+       "      <td>2</td>\n",
+       "      <td>2</td>\n",
+       "      <td>0</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>5 rows × 21 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "             n_heavy_atoms                         smiles        a        b  \\\n",
+       "identifiers                                                                   \n",
+       "COXSUE                  12          CC(=O)NN=C(C)C1=NCCS1   4.7362  17.0760   \n",
+       "TUWFAU                  15      CC(C)N(C)c1ccc(cc1C#N)C#N   8.9832  12.6212   \n",
+       "DUTHEG                  14  CC1=CC(=O)N2C(=NC(=NC2=N1)C)N  11.1369  18.9130   \n",
+       "AXUDED08                10                COC(=O)c1ccccc1  13.1840   5.9231   \n",
+       "ARAGUV                  10            CC(=O)NC1=NNC(=C1)C  18.6000  19.9320   \n",
+       "\n",
+       "                   c  alpha    beta  gamma  z_value  z_prime  ...  \\\n",
+       "identifiers                                                   ...   \n",
+       "COXSUE       11.4150   90.0  94.432   90.0      4.0      1.0  ...   \n",
+       "TUWFAU        9.6863   90.0  92.414   90.0      4.0      1.0  ...   \n",
+       "DUTHEG        4.0311   90.0  90.000   90.0      4.0      1.0  ...   \n",
+       "AXUDED08     16.9510   90.0  90.000   90.0      8.0      1.0  ...   \n",
+       "ARAGUV        7.7992   90.0  90.000   90.0     16.0      1.0  ...   \n",
+       "\n",
+       "             cell_volume  calculated_density  packing_coefficient  \\\n",
+       "identifiers                                                         \n",
+       "COXSUE        920.431558            1.336802             0.667769   \n",
+       "TUWFAU       1097.246124            1.206163             0.689272   \n",
+       "DUTHEG        849.079420            1.495633             0.729064   \n",
+       "AXUDED08     1323.706139            1.366336             0.728081   \n",
+       "ARAGUV       2891.437972            1.278655             0.660441   \n",
+       "\n",
+       "             void_volume  is_centrosymmetric  is_sohncke  vdw_inter  \\\n",
+       "identifiers                                                           \n",
+       "COXSUE               0.0                True       False          8   \n",
+       "TUWFAU               0.0                True       False          4   \n",
+       "DUTHEG               0.0               False       False          7   \n",
+       "AXUDED08             0.0                True       False          4   \n",
+       "ARAGUV               0.0               False       False          5   \n",
+       "\n",
+       "             vdw_intra  hbond_inter  hbond_intra  \n",
+       "identifiers                                       \n",
+       "COXSUE               6            1            0  \n",
+       "TUWFAU              16            0            0  \n",
+       "DUTHEG               4            1            1  \n",
+       "AXUDED08             4            0            0  \n",
+       "ARAGUV               2            2            0  \n",
+       "\n",
+       "[5 rows x 21 columns]"
+      ]
+     },
+     "execution_count": 14,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_predict.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 86,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "identifiers\n",
+       "COXSUE      1.336802\n",
+       "TUWFAU      1.206163\n",
+       "DUTHEG      1.495633\n",
+       "AXUDED08    1.366336\n",
+       "ARAGUV      1.278655\n",
+       "Name: calculated_density, dtype: float64"
+      ]
+     },
+     "execution_count": 86,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "d_1=df_predict['calculated_density']\n",
+    "d_1.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 51,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_descriptors=pd.read_csv('train_descriptors.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 64,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(13449, 1617)"
+      ]
+     },
+     "execution_count": 64,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.shape"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 65,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "MAXsssSnH     13449\n",
+       "MAXdssSe      13449\n",
+       "MINssBe       13449\n",
+       "MINsLi        13449\n",
+       "MAXssssPb     13449\n",
+       "              ...  \n",
+       "NsssGeH           0\n",
+       "NssssGe           0\n",
+       "NsAsH2            0\n",
+       "NssAsH            0\n",
+       "Unnamed: 0        0\n",
+       "Length: 1617, dtype: int64"
+      ]
+     },
+     "execution_count": 65,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.isna().sum().sort_values(ascending=False)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 66,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>Unnamed: 0</th>\n",
+       "      <th>name</th>\n",
+       "      <th>ABC</th>\n",
+       "      <th>ABCGG</th>\n",
+       "      <th>nAcid</th>\n",
+       "      <th>nBase</th>\n",
+       "      <th>SpAbs_A</th>\n",
+       "      <th>SpMax_A</th>\n",
+       "      <th>SpDiam_A</th>\n",
+       "      <th>SpAD_A</th>\n",
+       "      <th>...</th>\n",
+       "      <th>MW</th>\n",
+       "      <th>AMW</th>\n",
+       "      <th>WPath</th>\n",
+       "      <th>WPol</th>\n",
+       "      <th>Zagreb1</th>\n",
+       "      <th>Zagreb2</th>\n",
+       "      <th>mZagreb1</th>\n",
+       "      <th>mZagreb2</th>\n",
+       "      <th>InchiKey</th>\n",
+       "      <th>SMILES</th>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <td>COXSUE</td>\n",
+       "      <td>11365</td>\n",
+       "      <td>Optimised_Molecules_V3.3460</td>\n",
+       "      <td>8.773011</td>\n",
+       "      <td>8.632564</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>14.599164</td>\n",
+       "      <td>2.244739</td>\n",
+       "      <td>4.388162</td>\n",
+       "      <td>14.599164</td>\n",
+       "      <td>...</td>\n",
+       "      <td>185.062283</td>\n",
+       "      <td>8.046186</td>\n",
+       "      <td>219</td>\n",
+       "      <td>11</td>\n",
+       "      <td>54.0</td>\n",
+       "      <td>58.0</td>\n",
+       "      <td>4.833333</td>\n",
+       "      <td>2.777778</td>\n",
+       "      <td>UYSCRWBEPUAZRA-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(=O)NN=C(C)C1=NCCS1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>TUWFAU</td>\n",
+       "      <td>58476</td>\n",
+       "      <td>Optimised_Molecules_V3.19496</td>\n",
+       "      <td>10.813451</td>\n",
+       "      <td>10.346393</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>18.488707</td>\n",
+       "      <td>2.357869</td>\n",
+       "      <td>4.715737</td>\n",
+       "      <td>18.488707</td>\n",
+       "      <td>...</td>\n",
+       "      <td>199.110947</td>\n",
+       "      <td>7.111105</td>\n",
+       "      <td>364</td>\n",
+       "      <td>22</td>\n",
+       "      <td>70.0</td>\n",
+       "      <td>80.0</td>\n",
+       "      <td>6.805556</td>\n",
+       "      <td>3.583333</td>\n",
+       "      <td>RYPSYCXCJSHDJX-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(C)N(C)c1ccc(C#N)cc1C#N</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>DUTHEG</td>\n",
+       "      <td>31879</td>\n",
+       "      <td>Optimised_Molecules_V3.5074</td>\n",
+       "      <td>10.922841</td>\n",
+       "      <td>9.584172</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>16.685332</td>\n",
+       "      <td>2.436274</td>\n",
+       "      <td>4.872549</td>\n",
+       "      <td>16.685332</td>\n",
+       "      <td>...</td>\n",
+       "      <td>191.080710</td>\n",
+       "      <td>8.307857</td>\n",
+       "      <td>271</td>\n",
+       "      <td>22</td>\n",
+       "      <td>74.0</td>\n",
+       "      <td>87.0</td>\n",
+       "      <td>5.666667</td>\n",
+       "      <td>3.000000</td>\n",
+       "      <td>PVRUUABKIQNQFL-UHFFFAOYSA-N</td>\n",
+       "      <td>Cc1cc(=O)n2c(N)nc(C)nc2n1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>AXUDED08</td>\n",
+       "      <td>2885</td>\n",
+       "      <td>Optimised_Molecules_V3.988</td>\n",
+       "      <td>7.140017</td>\n",
+       "      <td>6.873356</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>12.857279</td>\n",
+       "      <td>2.214320</td>\n",
+       "      <td>4.428639</td>\n",
+       "      <td>12.857279</td>\n",
+       "      <td>...</td>\n",
+       "      <td>136.052429</td>\n",
+       "      <td>7.558468</td>\n",
+       "      <td>121</td>\n",
+       "      <td>11</td>\n",
+       "      <td>44.0</td>\n",
+       "      <td>48.0</td>\n",
+       "      <td>3.722222</td>\n",
+       "      <td>2.444444</td>\n",
+       "      <td>QPJVMBTYPHYUOC-UHFFFAOYSA-N</td>\n",
+       "      <td>COC(=O)c1ccccc1</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>ARAGUV</td>\n",
+       "      <td>2660</td>\n",
+       "      <td>Optimised_Molecules_V3.795</td>\n",
+       "      <td>7.399237</td>\n",
+       "      <td>7.308033</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>11.638727</td>\n",
+       "      <td>2.249778</td>\n",
+       "      <td>4.311276</td>\n",
+       "      <td>11.638727</td>\n",
+       "      <td>...</td>\n",
+       "      <td>139.074562</td>\n",
+       "      <td>7.319714</td>\n",
+       "      <td>125</td>\n",
+       "      <td>8</td>\n",
+       "      <td>46.0</td>\n",
+       "      <td>49.0</td>\n",
+       "      <td>4.333333</td>\n",
+       "      <td>2.250000</td>\n",
+       "      <td>LUFRABHJXNJTNZ-UHFFFAOYSA-N</td>\n",
+       "      <td>CC(=O)Nc1cc(C)[nH]n1</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "<p>5 rows × 1617 columns</p>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "             Unnamed: 0                          name        ABC      ABCGG  \\\n",
+       "identifiers                                                                   \n",
+       "COXSUE            11365   Optimised_Molecules_V3.3460   8.773011   8.632564   \n",
+       "TUWFAU            58476  Optimised_Molecules_V3.19496  10.813451  10.346393   \n",
+       "DUTHEG            31879   Optimised_Molecules_V3.5074  10.922841   9.584172   \n",
+       "AXUDED08           2885    Optimised_Molecules_V3.988   7.140017   6.873356   \n",
+       "ARAGUV             2660    Optimised_Molecules_V3.795   7.399237   7.308033   \n",
+       "\n",
+       "             nAcid  nBase    SpAbs_A   SpMax_A  SpDiam_A     SpAD_A  ...  \\\n",
+       "identifiers                                                          ...   \n",
+       "COXSUE           0      0  14.599164  2.244739  4.388162  14.599164  ...   \n",
+       "TUWFAU           0      0  18.488707  2.357869  4.715737  18.488707  ...   \n",
+       "DUTHEG           0      0  16.685332  2.436274  4.872549  16.685332  ...   \n",
+       "AXUDED08         0      0  12.857279  2.214320  4.428639  12.857279  ...   \n",
+       "ARAGUV           0      0  11.638727  2.249778  4.311276  11.638727  ...   \n",
+       "\n",
+       "                     MW       AMW  WPath  WPol  Zagreb1  Zagreb2  mZagreb1  \\\n",
+       "identifiers                                                                  \n",
+       "COXSUE       185.062283  8.046186    219    11     54.0     58.0  4.833333   \n",
+       "TUWFAU       199.110947  7.111105    364    22     70.0     80.0  6.805556   \n",
+       "DUTHEG       191.080710  8.307857    271    22     74.0     87.0  5.666667   \n",
+       "AXUDED08     136.052429  7.558468    121    11     44.0     48.0  3.722222   \n",
+       "ARAGUV       139.074562  7.319714    125     8     46.0     49.0  4.333333   \n",
+       "\n",
+       "             mZagreb2                     InchiKey                     SMILES  \n",
+       "identifiers                                                                    \n",
+       "COXSUE       2.777778  UYSCRWBEPUAZRA-UHFFFAOYSA-N      CC(=O)NN=C(C)C1=NCCS1  \n",
+       "TUWFAU       3.583333  RYPSYCXCJSHDJX-UHFFFAOYSA-N  CC(C)N(C)c1ccc(C#N)cc1C#N  \n",
+       "DUTHEG       3.000000  PVRUUABKIQNQFL-UHFFFAOYSA-N  Cc1cc(=O)n2c(N)nc(C)nc2n1  \n",
+       "AXUDED08     2.444444  QPJVMBTYPHYUOC-UHFFFAOYSA-N            COC(=O)c1ccccc1  \n",
+       "ARAGUV       2.250000  LUFRABHJXNJTNZ-UHFFFAOYSA-N       CC(=O)Nc1cc(C)[nH]n1  \n",
+       "\n",
+       "[5 rows x 1617 columns]"
+      ]
+     },
+     "execution_count": 66,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 67,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_descriptors.dropna(inplace=True, axis=1)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 68,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(13449, 988)"
+      ]
+     },
+     "execution_count": 68,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_descriptors.shape"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 85,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Unnamed: 0\n",
+      "name\n",
+      "ABC\n",
+      "ABCGG\n",
+      "nAcid\n",
+      "nBase\n",
+      "SpAbs_A\n",
+      "SpMax_A\n",
+      "SpDiam_A\n",
+      "SpAD_A\n",
+      "SpMAD_A\n",
+      "LogEE_A\n",
+      "VE1_A\n",
+      "VE2_A\n",
+      "VE3_A\n",
+      "VR1_A\n",
+      "VR2_A\n",
+      "nAromAtom\n",
+      "nAromBond\n",
+      "nAtom\n",
+      "nHeavyAtom\n",
+      "nSpiro\n",
+      "nBridgehead\n",
+      "nHetero\n",
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+      "nBr\n",
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+      "AATSC0Z\n",
+      "AATSC1Z\n",
+      "AATSC0m\n",
+      "AATSC1m\n",
+      "AATSC0v\n",
+      "AATSC1v\n",
+      "AATSC0se\n",
+      "AATSC1se\n",
+      "AATSC0pe\n",
+      "AATSC1pe\n",
+      "AATSC0are\n",
+      "AATSC1are\n",
+      "AATSC0p\n",
+      "AATSC1p\n",
+      "AATSC0i\n",
+      "AATSC1i\n",
+      "BCUTdv-1h\n",
+      "BCUTdv-1l\n",
+      "BCUTd-1h\n",
+      "BCUTd-1l\n",
+      "BCUTZ-1h\n",
+      "BCUTZ-1l\n",
+      "BCUTm-1h\n",
+      "BCUTm-1l\n",
+      "BCUTv-1h\n",
+      "BCUTv-1l\n",
+      "BCUTse-1h\n",
+      "BCUTse-1l\n",
+      "BCUTpe-1h\n",
+      "BCUTpe-1l\n",
+      "BCUTare-1h\n",
+      "BCUTare-1l\n",
+      "BCUTp-1h\n",
+      "BCUTp-1l\n",
+      "BCUTi-1h\n",
+      "BCUTi-1l\n",
+      "BalabanJ\n",
+      "SpAbs_DzZ\n",
+      "SpMax_DzZ\n",
+      "SpDiam_DzZ\n",
+      "SpAD_DzZ\n",
+      "SpMAD_DzZ\n",
+      "LogEE_DzZ\n",
+      "SM1_DzZ\n",
+      "VE1_DzZ\n",
+      "VE2_DzZ\n",
+      "VE3_DzZ\n",
+      "VR1_DzZ\n",
+      "VR2_DzZ\n",
+      "SpAbs_Dzm\n",
+      "SpMax_Dzm\n",
+      "SpDiam_Dzm\n",
+      "SpAD_Dzm\n",
+      "SpMAD_Dzm\n",
+      "LogEE_Dzm\n",
+      "SM1_Dzm\n",
+      "VE1_Dzm\n",
+      "VE2_Dzm\n",
+      "VE3_Dzm\n",
+      "VR1_Dzm\n",
+      "VR2_Dzm\n",
+      "SpAbs_Dzv\n",
+      "SpMax_Dzv\n",
+      "SpDiam_Dzv\n",
+      "SpAD_Dzv\n",
+      "SpMAD_Dzv\n",
+      "LogEE_Dzv\n",
+      "SM1_Dzv\n",
+      "VE1_Dzv\n",
+      "VE2_Dzv\n",
+      "VE3_Dzv\n",
+      "VR1_Dzv\n",
+      "VR2_Dzv\n",
+      "SpAbs_Dzse\n",
+      "SpMax_Dzse\n",
+      "SpDiam_Dzse\n",
+      "SpAD_Dzse\n",
+      "SpMAD_Dzse\n",
+      "LogEE_Dzse\n",
+      "SM1_Dzse\n",
+      "VE1_Dzse\n",
+      "VE2_Dzse\n",
+      "VE3_Dzse\n",
+      "VR1_Dzse\n",
+      "VR2_Dzse\n",
+      "SpAbs_Dzpe\n",
+      "SpMax_Dzpe\n",
+      "SpDiam_Dzpe\n",
+      "SpAD_Dzpe\n",
+      "SpMAD_Dzpe\n",
+      "LogEE_Dzpe\n",
+      "SM1_Dzpe\n",
+      "VE1_Dzpe\n",
+      "VE2_Dzpe\n",
+      "VE3_Dzpe\n",
+      "VR1_Dzpe\n",
+      "VR2_Dzpe\n",
+      "SpAbs_Dzare\n",
+      "SpMax_Dzare\n",
+      "SpDiam_Dzare\n",
+      "SpAD_Dzare\n",
+      "SpMAD_Dzare\n",
+      "LogEE_Dzare\n",
+      "SM1_Dzare\n",
+      "VE1_Dzare\n",
+      "VE2_Dzare\n",
+      "VE3_Dzare\n",
+      "VR1_Dzare\n",
+      "VR2_Dzare\n",
+      "SpAbs_Dzp\n",
+      "SpMax_Dzp\n",
+      "SpDiam_Dzp\n",
+      "SpAD_Dzp\n",
+      "SpMAD_Dzp\n",
+      "LogEE_Dzp\n",
+      "SM1_Dzp\n",
+      "VE1_Dzp\n",
+      "VE2_Dzp\n",
+      "VE3_Dzp\n",
+      "VR1_Dzp\n",
+      "VR2_Dzp\n",
+      "SpAbs_Dzi\n",
+      "SpMax_Dzi\n",
+      "SpDiam_Dzi\n",
+      "SpAD_Dzi\n",
+      "SpMAD_Dzi\n",
+      "LogEE_Dzi\n",
+      "SM1_Dzi\n",
+      "VE1_Dzi\n",
+      "VE2_Dzi\n",
+      "VE3_Dzi\n",
+      "VR1_Dzi\n",
+      "VR2_Dzi\n",
+      "BertzCT\n",
+      "nBonds\n",
+      "nBondsO\n",
+      "nBondsS\n",
+      "nBondsD\n",
+      "nBondsT\n",
+      "nBondsA\n",
+      "nBondsM\n",
+      "nBondsKS\n",
+      "nBondsKD\n",
+      "C1SP1\n",
+      "C2SP1\n",
+      "C1SP2\n",
+      "C2SP2\n",
+      "C3SP2\n",
+      "C1SP3\n",
+      "C2SP3\n",
+      "C3SP3\n",
+      "C4SP3\n",
+      "FCSP3\n",
+      "Xch-3d\n",
+      "Xch-4d\n",
+      "Xch-5d\n",
+      "Xch-6d\n",
+      "Xch-7d\n",
+      "Xch-3dv\n",
+      "Xch-4dv\n",
+      "Xch-5dv\n",
+      "Xch-6dv\n",
+      "Xch-7dv\n",
+      "Xc-3d\n",
+      "Xc-4d\n",
+      "Xc-5d\n",
+      "Xc-6d\n",
+      "Xc-3dv\n",
+      "Xc-4dv\n",
+      "Xc-5dv\n",
+      "Xc-6dv\n",
+      "Xpc-4d\n",
+      "Xpc-5d\n",
+      "Xpc-6d\n",
+      "Xpc-4dv\n",
+      "Xpc-5dv\n",
+      "Xpc-6dv\n",
+      "Xp-1d\n",
+      "Xp-2d\n",
+      "Xp-3d\n",
+      "Xp-4d\n",
+      "Xp-5d\n",
+      "Xp-6d\n",
+      "Xp-7d\n",
+      "Xp-0dv\n",
+      "Xp-1dv\n",
+      "Xp-2dv\n",
+      "Xp-3dv\n",
+      "Xp-4dv\n",
+      "Xp-5dv\n",
+      "Xp-6dv\n",
+      "Xp-7dv\n",
+      "AXp-0dv\n",
+      "SZ\n",
+      "Sm\n",
+      "Sv\n",
+      "Sse\n",
+      "Spe\n",
+      "Sare\n",
+      "Sp\n",
+      "Si\n",
+      "MZ\n",
+      "Mm\n",
+      "Mv\n",
+      "Mse\n",
+      "Mpe\n",
+      "Mare\n",
+      "Mp\n",
+      "Mi\n",
+      "SpAbs_Dt\n",
+      "SpMax_Dt\n",
+      "SpDiam_Dt\n",
+      "SpAD_Dt\n",
+      "SpMAD_Dt\n",
+      "LogEE_Dt\n",
+      "SM1_Dt\n",
+      "VE1_Dt\n",
+      "VE2_Dt\n",
+      "VE3_Dt\n",
+      "VR1_Dt\n",
+      "VR2_Dt\n",
+      "DetourIndex\n",
+      "SpAbs_D\n",
+      "SpMax_D\n",
+      "SpDiam_D\n",
+      "SpAD_D\n",
+      "SpMAD_D\n",
+      "LogEE_D\n",
+      "VE1_D\n",
+      "VE2_D\n",
+      "VE3_D\n",
+      "VR1_D\n",
+      "VR2_D\n",
+      "NsLi\n",
+      "NssBe\n",
+      "NssssBe\n",
+      "NssBH\n",
+      "NsssB\n",
+      "NssssB\n",
+      "NsCH3\n",
+      "NdCH2\n",
+      "NssCH2\n",
+      "NtCH\n",
+      "NdsCH\n",
+      "NaaCH\n",
+      "NsssCH\n",
+      "NddC\n",
+      "NtsC\n",
+      "NdssC\n",
+      "NaasC\n",
+      "NaaaC\n",
+      "NssssC\n",
+      "NsNH3\n",
+      "NsNH2\n",
+      "NssNH2\n",
+      "NdNH\n",
+      "NssNH\n",
+      "NaaNH\n",
+      "NtN\n",
+      "NsssNH\n",
+      "NdsN\n",
+      "NaaN\n",
+      "NsssN\n",
+      "NddsN\n",
+      "NaasN\n",
+      "NssssN\n",
+      "NsOH\n",
+      "NdO\n",
+      "NssO\n",
+      "NaaO\n",
+      "NsF\n",
+      "NsSiH3\n",
+      "NssSiH2\n",
+      "NsssSiH\n",
+      "NssssSi\n",
+      "NsPH2\n",
+      "NssPH\n",
+      "NsssP\n",
+      "NdsssP\n",
+      "NsssssP\n",
+      "NsSH\n",
+      "NdS\n",
+      "NssS\n",
+      "NaaS\n",
+      "NdssS\n",
+      "NddssS\n",
+      "NsCl\n",
+      "NsGeH3\n",
+      "NssGeH2\n",
+      "NsssGeH\n",
+      "NssssGe\n",
+      "NsAsH2\n",
+      "NssAsH\n",
+      "NsssAs\n",
+      "NsssdAs\n",
+      "NsssssAs\n",
+      "NsSeH\n",
+      "NdSe\n",
+      "NssSe\n",
+      "NaaSe\n",
+      "NdssSe\n",
+      "NddssSe\n",
+      "NsBr\n",
+      "NsSnH3\n",
+      "NssSnH2\n",
+      "NsssSnH\n",
+      "NssssSn\n",
+      "NsI\n",
+      "NsPbH3\n",
+      "NssPbH2\n",
+      "NsssPbH\n",
+      "NssssPb\n",
+      "SsLi\n",
+      "SssBe\n",
+      "SssssBe\n",
+      "SssBH\n",
+      "SsssB\n",
+      "SssssB\n",
+      "SsCH3\n",
+      "SdCH2\n",
+      "SssCH2\n",
+      "StCH\n",
+      "SdsCH\n",
+      "SaaCH\n",
+      "SsssCH\n",
+      "SddC\n",
+      "StsC\n",
+      "SdssC\n",
+      "SaasC\n",
+      "SaaaC\n",
+      "SssssC\n",
+      "SsNH3\n",
+      "SsNH2\n",
+      "SssNH2\n",
+      "SdNH\n",
+      "SssNH\n",
+      "SaaNH\n",
+      "StN\n",
+      "SsssNH\n",
+      "SdsN\n",
+      "SaaN\n",
+      "SsssN\n",
+      "SddsN\n",
+      "SaasN\n",
+      "SssssN\n",
+      "SsOH\n",
+      "SdO\n",
+      "SssO\n",
+      "SaaO\n",
+      "SsF\n",
+      "SsSiH3\n",
+      "SssSiH2\n",
+      "SsssSiH\n",
+      "SssssSi\n",
+      "SsPH2\n",
+      "SssPH\n",
+      "SsssP\n",
+      "SdsssP\n",
+      "SsssssP\n",
+      "SsSH\n",
+      "SdS\n",
+      "SssS\n",
+      "SaaS\n",
+      "SdssS\n",
+      "SddssS\n",
+      "SsCl\n",
+      "SsGeH3\n",
+      "SssGeH2\n",
+      "SsssGeH\n",
+      "SssssGe\n",
+      "SsAsH2\n",
+      "SssAsH\n",
+      "SsssAs\n",
+      "SsssdAs\n",
+      "SsssssAs\n",
+      "SsSeH\n",
+      "SdSe\n",
+      "SssSe\n",
+      "SaaSe\n",
+      "SdssSe\n",
+      "SddssSe\n",
+      "SsBr\n",
+      "SsSnH3\n",
+      "SssSnH2\n",
+      "SsssSnH\n",
+      "SssssSn\n",
+      "SsI\n",
+      "SsPbH3\n",
+      "SssPbH2\n",
+      "SsssPbH\n",
+      "SssssPb\n",
+      "ECIndex\n",
+      "ETA_alpha\n",
+      "AETA_alpha\n",
+      "ETA_shape_p\n",
+      "ETA_shape_y\n",
+      "ETA_shape_x\n",
+      "ETA_beta\n",
+      "AETA_beta\n",
+      "ETA_beta_s\n",
+      "AETA_beta_s\n",
+      "ETA_beta_ns\n",
+      "AETA_beta_ns\n",
+      "ETA_beta_ns_d\n",
+      "AETA_beta_ns_d\n",
+      "ETA_eta\n",
+      "AETA_eta\n",
+      "ETA_eta_L\n",
+      "AETA_eta_L\n",
+      "ETA_epsilon_1\n",
+      "ETA_epsilon_2\n",
+      "ETA_epsilon_4\n",
+      "ETA_epsilon_5\n",
+      "ETA_dEpsilon_B\n",
+      "ETA_dEpsilon_D\n",
+      "ETA_dBeta\n",
+      "AETA_dBeta\n",
+      "ETA_psi_1\n",
+      "ETA_dPsi_A\n",
+      "ETA_dPsi_B\n",
+      "fragCpx\n",
+      "fMF\n",
+      "nHBAcc\n",
+      "nHBDon\n",
+      "IC0\n",
+      "IC1\n",
+      "IC2\n",
+      "IC3\n",
+      "IC4\n",
+      "IC5\n",
+      "TIC0\n",
+      "TIC1\n",
+      "TIC2\n",
+      "TIC3\n",
+      "TIC4\n",
+      "TIC5\n",
+      "SIC0\n",
+      "SIC1\n",
+      "SIC2\n",
+      "SIC3\n",
+      "SIC4\n",
+      "SIC5\n",
+      "CIC0\n",
+      "CIC1\n",
+      "CIC2\n",
+      "CIC3\n",
+      "CIC4\n",
+      "CIC5\n",
+      "MIC0\n",
+      "MIC1\n",
+      "MIC2\n",
+      "MIC3\n",
+      "MIC4\n",
+      "MIC5\n",
+      "ZMIC0\n",
+      "ZMIC1\n",
+      "ZMIC2\n",
+      "ZMIC3\n",
+      "ZMIC4\n",
+      "ZMIC5\n",
+      "Lipinski\n",
+      "GhoseFilter\n",
+      "FilterItLogS\n",
+      "VMcGowan\n",
+      "LabuteASA\n",
+      "PEOE_VSA1\n",
+      "PEOE_VSA2\n",
+      "PEOE_VSA3\n",
+      "PEOE_VSA4\n",
+      "PEOE_VSA5\n",
+      "PEOE_VSA6\n",
+      "PEOE_VSA7\n",
+      "PEOE_VSA8\n",
+      "PEOE_VSA9\n",
+      "PEOE_VSA10\n",
+      "PEOE_VSA11\n",
+      "PEOE_VSA12\n",
+      "PEOE_VSA13\n",
+      "SMR_VSA1\n",
+      "SMR_VSA2\n",
+      "SMR_VSA3\n",
+      "SMR_VSA4\n",
+      "SMR_VSA5\n",
+      "SMR_VSA6\n",
+      "SMR_VSA7\n",
+      "SMR_VSA8\n",
+      "SMR_VSA9\n",
+      "SlogP_VSA1\n",
+      "SlogP_VSA2\n",
+      "SlogP_VSA3\n",
+      "SlogP_VSA4\n",
+      "SlogP_VSA5\n",
+      "SlogP_VSA6\n",
+      "SlogP_VSA7\n",
+      "SlogP_VSA8\n",
+      "SlogP_VSA9\n",
+      "SlogP_VSA10\n",
+      "SlogP_VSA11\n",
+      "EState_VSA1\n",
+      "EState_VSA2\n",
+      "EState_VSA3\n",
+      "EState_VSA4\n",
+      "EState_VSA5\n",
+      "EState_VSA6\n",
+      "EState_VSA7\n",
+      "EState_VSA8\n",
+      "EState_VSA9\n",
+      "EState_VSA10\n",
+      "VSA_EState1\n",
+      "VSA_EState2\n",
+      "VSA_EState3\n",
+      "VSA_EState4\n",
+      "VSA_EState5\n",
+      "VSA_EState6\n",
+      "VSA_EState7\n",
+      "VSA_EState8\n",
+      "VSA_EState9\n",
+      "MID\n",
+      "AMID\n",
+      "MID_h\n",
+      "AMID_h\n",
+      "MID_C\n",
+      "AMID_C\n",
+      "MID_N\n",
+      "AMID_N\n",
+      "MID_O\n",
+      "AMID_O\n",
+      "MID_X\n",
+      "AMID_X\n",
+      "MPC2\n",
+      "MPC3\n",
+      "MPC4\n",
+      "MPC5\n",
+      "MPC6\n",
+      "MPC7\n",
+      "MPC8\n",
+      "MPC9\n",
+      "MPC10\n",
+      "TMPC10\n",
+      "piPC1\n",
+      "piPC2\n",
+      "piPC3\n",
+      "piPC4\n",
+      "piPC5\n",
+      "piPC6\n",
+      "piPC7\n",
+      "piPC8\n",
+      "piPC9\n",
+      "piPC10\n",
+      "TpiPC10\n",
+      "apol\n",
+      "bpol\n",
+      "nRing\n",
+      "n3Ring\n",
+      "n4Ring\n",
+      "n5Ring\n",
+      "n6Ring\n",
+      "n7Ring\n",
+      "n8Ring\n",
+      "n9Ring\n",
+      "n10Ring\n",
+      "n11Ring\n",
+      "n12Ring\n",
+      "nG12Ring\n",
+      "nHRing\n",
+      "n3HRing\n",
+      "n4HRing\n",
+      "n5HRing\n",
+      "n6HRing\n",
+      "n7HRing\n",
+      "n8HRing\n",
+      "n9HRing\n",
+      "n10HRing\n",
+      "n11HRing\n",
+      "n12HRing\n",
+      "nG12HRing\n",
+      "naRing\n",
+      "n3aRing\n",
+      "n4aRing\n",
+      "n5aRing\n",
+      "n6aRing\n",
+      "n7aRing\n",
+      "n8aRing\n",
+      "n9aRing\n",
+      "n10aRing\n",
+      "n11aRing\n",
+      "n12aRing\n",
+      "nG12aRing\n",
+      "naHRing\n",
+      "n3aHRing\n",
+      "n4aHRing\n",
+      "n5aHRing\n",
+      "n6aHRing\n",
+      "n7aHRing\n",
+      "n8aHRing\n",
+      "n9aHRing\n",
+      "n10aHRing\n",
+      "n11aHRing\n",
+      "n12aHRing\n",
+      "nG12aHRing\n",
+      "nARing\n",
+      "n3ARing\n",
+      "n4ARing\n",
+      "n5ARing\n",
+      "n6ARing\n",
+      "n7ARing\n",
+      "n8ARing\n",
+      "n9ARing\n",
+      "n10ARing\n",
+      "n11ARing\n",
+      "n12ARing\n",
+      "nG12ARing\n",
+      "nAHRing\n",
+      "n3AHRing\n",
+      "n4AHRing\n",
+      "n5AHRing\n",
+      "n6AHRing\n",
+      "n7AHRing\n",
+      "n8AHRing\n",
+      "n9AHRing\n",
+      "n10AHRing\n",
+      "n11AHRing\n",
+      "n12AHRing\n",
+      "nG12AHRing\n",
+      "nFRing\n",
+      "n4FRing\n",
+      "n5FRing\n",
+      "n6FRing\n",
+      "n7FRing\n",
+      "n8FRing\n",
+      "n9FRing\n",
+      "n10FRing\n",
+      "n11FRing\n",
+      "n12FRing\n",
+      "nG12FRing\n",
+      "nFHRing\n",
+      "n4FHRing\n",
+      "n5FHRing\n",
+      "n6FHRing\n",
+      "n7FHRing\n",
+      "n8FHRing\n",
+      "n9FHRing\n",
+      "n10FHRing\n",
+      "n11FHRing\n",
+      "n12FHRing\n",
+      "nG12FHRing\n",
+      "nFaRing\n",
+      "n4FaRing\n",
+      "n5FaRing\n",
+      "n6FaRing\n",
+      "n7FaRing\n",
+      "n8FaRing\n",
+      "n9FaRing\n",
+      "n10FaRing\n",
+      "n11FaRing\n",
+      "n12FaRing\n",
+      "nG12FaRing\n",
+      "nFaHRing\n",
+      "n4FaHRing\n",
+      "n5FaHRing\n",
+      "n6FaHRing\n",
+      "n7FaHRing\n",
+      "n8FaHRing\n",
+      "n9FaHRing\n",
+      "n10FaHRing\n",
+      "n11FaHRing\n",
+      "n12FaHRing\n",
+      "nG12FaHRing\n",
+      "nFARing\n",
+      "n4FARing\n",
+      "n5FARing\n",
+      "n6FARing\n",
+      "n7FARing\n",
+      "n8FARing\n",
+      "n9FARing\n",
+      "n10FARing\n",
+      "n11FARing\n",
+      "n12FARing\n",
+      "nG12FARing\n",
+      "nFAHRing\n",
+      "n4FAHRing\n",
+      "n5FAHRing\n",
+      "n6FAHRing\n",
+      "n7FAHRing\n",
+      "n8FAHRing\n",
+      "n9FAHRing\n",
+      "n10FAHRing\n",
+      "n11FAHRing\n",
+      "n12FAHRing\n",
+      "nG12FAHRing\n",
+      "nRot\n",
+      "SLogP\n",
+      "SMR\n",
+      "TopoPSA(NO)\n",
+      "TopoPSA\n",
+      "GGI1\n",
+      "GGI2\n",
+      "GGI3\n",
+      "GGI4\n",
+      "GGI5\n",
+      "GGI6\n",
+      "GGI7\n",
+      "GGI8\n",
+      "GGI9\n",
+      "GGI10\n",
+      "JGI1\n",
+      "JGI2\n",
+      "JGI3\n",
+      "JGI4\n",
+      "JGI5\n",
+      "JGI6\n",
+      "JGI7\n",
+      "JGI8\n",
+      "JGI9\n",
+      "JGI10\n",
+      "JGT10\n",
+      "Diameter\n",
+      "Radius\n",
+      "MWC01\n",
+      "MWC02\n",
+      "MWC03\n",
+      "MWC04\n",
+      "MWC05\n",
+      "MWC06\n",
+      "MWC07\n",
+      "MWC08\n",
+      "MWC09\n",
+      "MWC10\n",
+      "TMWC10\n",
+      "SRW02\n",
+      "SRW03\n",
+      "SRW04\n",
+      "SRW05\n",
+      "SRW06\n",
+      "SRW07\n",
+      "SRW08\n",
+      "SRW09\n",
+      "SRW10\n",
+      "TSRW10\n",
+      "MW\n",
+      "AMW\n",
+      "WPath\n",
+      "WPol\n",
+      "Zagreb1\n",
+      "Zagreb2\n",
+      "mZagreb2\n",
+      "InchiKey\n",
+      "SMILES\n"
+     ]
+    }
+   ],
+   "source": [
+    "for i in df_descriptors.columns:\n",
+    "    print(i)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 70,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "data=df_descriptors[['nAtom','nHetero',\n",
+    "'nH',\n",
+    "'nB',\n",
+    "'nC',\n",
+    "'nN',\n",
+    "'nO',\n",
+    "'nS',\n",
+    "'nP',\n",
+    "'nF',\n",
+    "'nCl',\n",
+    "'nBr',\n",
+    "'nI']]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 76,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>nAtom</th>\n",
+       "      <th>nHetero</th>\n",
+       "      <th>nH</th>\n",
+       "      <th>nB</th>\n",
+       "      <th>nC</th>\n",
+       "      <th>nN</th>\n",
+       "      <th>nO</th>\n",
+       "      <th>nS</th>\n",
+       "      <th>nP</th>\n",
+       "      <th>nF</th>\n",
+       "      <th>nCl</th>\n",
+       "      <th>nBr</th>\n",
+       "      <th>nI</th>\n",
+       "      <th>calculated_density</th>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>identifiers</th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "      <th></th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <td>COXSUE</td>\n",
+       "      <td>23</td>\n",
+       "      <td>5</td>\n",
+       "      <td>11</td>\n",
+       "      <td>0</td>\n",
+       "      <td>7</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>1.336802</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>TUWFAU</td>\n",
+       "      <td>28</td>\n",
+       "      <td>3</td>\n",
+       "      <td>13</td>\n",
+       "      <td>0</td>\n",
+       "      <td>12</td>\n",
+       "      <td>3</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>1.206163</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>DUTHEG</td>\n",
+       "      <td>23</td>\n",
+       "      <td>6</td>\n",
+       "      <td>9</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>5</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>1.495633</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>AXUDED08</td>\n",
+       "      <td>18</td>\n",
+       "      <td>2</td>\n",
+       "      <td>8</td>\n",
+       "      <td>0</td>\n",
+       "      <td>8</td>\n",
+       "      <td>0</td>\n",
+       "      <td>2</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>1.366336</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <td>ARAGUV</td>\n",
+       "      <td>19</td>\n",
+       "      <td>4</td>\n",
+       "      <td>9</td>\n",
+       "      <td>0</td>\n",
+       "      <td>6</td>\n",
+       "      <td>3</td>\n",
+       "      <td>1</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>1.278655</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "             nAtom  nHetero  nH  nB  nC  nN  nO  nS  nP  nF  nCl  nBr  nI  \\\n",
+       "identifiers                                                                 \n",
+       "COXSUE          23        5  11   0   7   3   1   1   0   0    0    0   0   \n",
+       "TUWFAU          28        3  13   0  12   3   0   0   0   0    0    0   0   \n",
+       "DUTHEG          23        6   9   0   8   5   1   0   0   0    0    0   0   \n",
+       "AXUDED08        18        2   8   0   8   0   2   0   0   0    0    0   0   \n",
+       "ARAGUV          19        4   9   0   6   3   1   0   0   0    0    0   0   \n",
+       "\n",
+       "             calculated_density  \n",
+       "identifiers                      \n",
+       "COXSUE                 1.336802  \n",
+       "TUWFAU                 1.206163  \n",
+       "DUTHEG                 1.495633  \n",
+       "AXUDED08               1.366336  \n",
+       "ARAGUV                 1.278655  "
+      ]
+     },
+     "execution_count": 76,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "d=pd.concat([data, d_1],axis=1)\n",
+    "d.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 121,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "(13449, 14)"
+      ]
+     },
+     "execution_count": 121,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "d.shape"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 75,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "X_train=d.drop('calculated_density',axis=1)\n",
+    "y_train=d['calculated_density']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 122,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "RandomForestRegressor(bootstrap=True, criterion='mse', max_depth=None,\n",
+       "                      max_features='auto', max_leaf_nodes=None,\n",
+       "                      min_impurity_decrease=0.0, min_impurity_split=None,\n",
+       "                      min_samples_leaf=1, min_samples_split=2,\n",
+       "                      min_weight_fraction_leaf=0.0, n_estimators=500,\n",
+       "                      n_jobs=None, oob_score=False, random_state=None,\n",
+       "                      verbose=0, warm_start=False)"
+      ]
+     },
+     "execution_count": 122,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "rfr=RandomForestRegressor(n_estimators=500)\n",
+    "rfr.fit(X_train, y_train)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 123,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "test_desc=pd.read_csv('test_descriptors.csv',index_col='identifiers')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 124,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "X_test=test_desc[['nAtom','nHetero',\n",
+    "'nH',\n",
+    "'nB',\n",
+    "'nC',\n",
+    "'nN',\n",
+    "'nO',\n",
+    "'nS',\n",
+    "'nP',\n",
+    "'nF',\n",
+    "'nCl',\n",
+    "'nBr',\n",
+    "'nI']]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 125,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "rfr_pred=rfr.predict(X_test)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 129,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "array([1.49514779, 1.56010094, 1.73196664, ..., 1.2444072 , 1.61353011,\n",
+       "       2.06129592])"
+      ]
+     },
+     "execution_count": 129,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "rfr_pred"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 132,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "C:\\Users\\User\\Anaconda3\\lib\\site-packages\\sklearn\\model_selection\\_split.py:1978: FutureWarning: The default value of cv will change from 3 to 5 in version 0.22. Specify it explicitly to silence this warning.\n",
+      "  warnings.warn(CV_WARNING, FutureWarning)\n"
+     ]
+    }
+   ],
+   "source": [
+    "cv_scores=model_selection.cross_val_score(rfr, X_train, y_train,scoring='neg_mean_absolute_error')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 133,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Average negative MAE: -0.056\n",
+      "Standard Deviation: 0.001\n"
+     ]
+    }
+   ],
+   "source": [
+    "print('Average negative MAE:', round(np.mean(cv_scores),3))\n",
+    "print('Standard Deviation:', round(np.std(cv_scores),3))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 134,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "np.savetxt('task_1_pred.csv',rfr_pred)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.7.4"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}